(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide

C22H25BrClFN2O2 — CID 11363720

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1)C2.[Br-]
InChIInChI=1S/C22H24ClFN2O2.BrH/c1-26(2)17-7-8-18(26)13-19(12-17)28-22(27)25-21-9-6-16(24)11-20(21)14-4-3-5-15(23)10-14;/h3-6,9-11,17-19H,7-8,12-13H2,1-2H3;1H
InChIKeyCFRXWYLLDMSQNU-UHFFFAOYSA-N
MW483.81 g/mol
LogP2.47
Rot. Bonds3

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide (PubChem CID 11363720) has the molecular formula C22H25BrClFN2O2 and a molecular weight of 483.81 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide
PubChem CID11363720
Molecular FormulaC22H25BrClFN2O2
Molecular Weight483.81 g/mol
Exact Mass482.08
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide
SMILESC[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1)C2.[Br-]
InChIInChI=1S/C22H24ClFN2O2.BrH/c1-26(2)17-7-8-18(26)13-19(12-17)28-22(27)25-21-9-6-16(24)11-20(21)14-4-3-5-15(23)10-14;/h3-6,9-11,17-19H,7-8,12-13H2,1-2H3;1H
InChIKeyCFRXWYLLDMSQNU-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.81
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide (CID 11363720) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide is C[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(F)cc1-c1cccc(Cl)c1)C2.[Br-].
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide?
The InChIKey is CFRXWYLLDMSQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O2.BrH/c1-26(2)17-7-8-18(26)13-19(12-17)28-22(27)25-21-9-6-16(24)11-20(21)14-4-3-5-15(23)10-14;/h3-6,9-11,17-19H,7-8,12-13H2,1-2H3;1H.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide has a molecular weight of 483.81 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide is sourced from PubChem (CID 11363720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).